3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea

C12H16F3N3O — CID 79153883

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3N3O/c1-3-18(4-2)11(19)17-10-6-5-8(7-9(10)16)12(13,14)15/h5-7H,3-4,16H2,1-2H3,(H,17,19)
InChIKeyVSIKMKTVQSTPPG-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.16
Rot. Bonds3

About 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea

3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea (PubChem CID 79153883) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
PubChem CID79153883
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3N3O/c1-3-18(4-2)11(19)17-10-6-5-8(7-9(10)16)12(13,14)15/h5-7H,3-4,16H2,1-2H3,(H,17,19)
InChIKeyVSIKMKTVQSTPPG-UHFFFAOYSA-N
XLogP3.16
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 79152321
3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 115911072
3-(2-amino-4-fluorophenyl)-1,1-diethylurea
CID 79154224
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(dimethylamino)acetamide
CID 16785588
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
3-(2-amino-4-hydroxyphenyl)-1,1-diethylurea
CID 107698052
N-[2-amino-4-(trifluoromethyl)phenyl]-2-[methyl(propyl)amino]acetamide
CID 43270870
3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 110480197
N-[2-amino-4-(trifluoromethyl)phenyl]-2-ethylsulfanylpropanamide
CID 43188508
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153893
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-methylpropoxy)propanamide
CID 43098659
N-[2-amino-4-(trifluoromethyl)phenyl]benzamide
CID 16775395

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea (CID 79153883) is 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea?
The InChIKey is VSIKMKTVQSTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-3-18(4-2)11(19)17-10-6-5-8(7-9(10)16)12(13,14)15/h5-7H,3-4,16H2,1-2H3,(H,17,19).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea?
3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea has a molecular weight of 275.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea is sourced from PubChem (CID 79153883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).